#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/12/9011230.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9011230
loop_
_publ_author_name
'Douglade, J.'
'Mercier, R.'
_publ_section_title
;Structure cristalline et covalence des liaisons dans le sulfate
 d'arsenic(III), As2(SO4)3 Note: anisoB's from ICSD
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              720
_journal_page_last               723
_journal_paper_doi               10.1107/S056774088200394X
_journal_volume                  38
_journal_year                    1982
_chemical_formula_structural     As2(SO4)3
_chemical_formula_sum            'As2 O12 S3'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.88
_cell_angle_gamma                90
_cell_length_a                   9.389
_cell_length_b                   5.255
_cell_length_c                   19.355
_cell_formula_units_Z            4
_cell_volume                     954.446
_database_code_amcsd             0009755
_exptl_crystal_density_diffrn    3.048
_cod_original_formula_sum        'As2 S3 O12'
_cod_database_code               9011230
_amcsd_formula_title             As2(SO4)3
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
As1 0.37800 0.18690 0.12917 0.01102
As2 0.12720 0.23700 0.37043 0.01064
S1 0.30120 0.06430 -0.01390 0.01216
S2 0.64670 0.41020 0.18400 0.01279
S3 0.08720 0.35470 0.15270 0.01241
O11 0.35850 0.26890 0.03700 0.01684
O12 0.15880 0.18570 -0.03870 0.01988
O13 0.27530 -0.16200 0.02230 0.02609
O14 0.39060 0.06080 -0.07220 0.02305
O21 0.50480 0.44180 0.14190 0.01735
O22 0.75720 0.45030 0.12690 0.01748
O23 0.65850 0.61750 0.23100 0.02457
O24 0.65740 0.15910 0.20910 0.02634
O31 0.24480 0.43010 0.15190 0.01570
O32 0.02060 0.54230 0.09960 0.01710
O33 0.07460 0.10400 0.12570 0.02368
O34 0.02910 0.41230 0.21770 0.02292
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009755
